Detailed information for compound 376431

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.348 | Formula: C16H12FN3O3S
  • H donors: 3 H acceptors: 5 LogP: 2.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNC(=O)c1nc(nc(c1O)O)c1cccs1
  • InChi: 1S/C16H12FN3O3S/c17-10-5-3-9(4-6-10)8-18-15(22)12-13(21)16(23)20-14(19-12)11-2-1-7-24-11/h1-7,21H,8H2,(H,18,22)(H,19,20,23)
  • InChiKey: OKLYWXAJDGCACQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Integrase Starlite/ChEMBL References
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL References
Homo sapiens excision repair cross-complementation group 1 References
Homo sapiens excision repair cross-complementation group 4 References
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum DNA excision repair protein ERCC-1, putative Get druggable targets OG5_128697 All targets in OG5_128697
Plasmodium knowlesi DNA repair endonuclease, putative Get druggable targets OG5_127977 All targets in OG5_127977
Schistosoma japonicum ko:K01175 excision repair cross-complementing rodent repair deficiency, complementation group 4 [EC:3.1.-.-], putative Get druggable targets OG5_127977 All targets in OG5_127977
Plasmodium berghei DNA repair endonuclease, putative Get druggable targets OG5_127977 All targets in OG5_127977
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva DNA repair endonuclease, putative Get druggable targets OG5_127977 All targets in OG5_127977
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans UV endonuclease Get druggable targets OG5_127977 All targets in OG5_127977
Loa Loa (eye worm) helix-hairpin-helix domain-containing protein family protein Get druggable targets OG5_128697 All targets in OG5_128697
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis excision repair cross-complementing rodent repair deficiency,complementation group 1 Get druggable targets OG5_128697 All targets in OG5_128697
Plasmodium yoelii DNA repair endonuclease, subunit Get druggable targets OG5_127977 All targets in OG5_127977
Loa Loa (eye worm) ERCC4 domain-containing protein Get druggable targets OG5_127977 All targets in OG5_127977
Schistosoma mansoni excision repair cross-complementing 1 ercc1 Get druggable targets OG5_128697 All targets in OG5_128697
Echinococcus multilocularis dna repair endonuclease xpf Get druggable targets OG5_127977 All targets in OG5_127977
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax DNA repair endonuclease, putative Get druggable targets OG5_127977 All targets in OG5_127977
Cryptosporidium parvum ERCC1 excision repair 1; C-terminal HhH domain Get druggable targets OG5_128697 All targets in OG5_128697
Plasmodium vivax ERCC1 nucleotide excision repair protein, putative Get druggable targets OG5_128697 All targets in OG5_128697
Plasmodium berghei ERCC1 nucleotide excision repair protein, putative Get druggable targets OG5_128697 All targets in OG5_128697
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Candida albicans similar to ERCC1, known complex with ERCC4 protein Get druggable targets OG5_128697 All targets in OG5_128697
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii DNA repair protein rad10, putative Get druggable targets OG5_128697 All targets in OG5_128697
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis UV endonuclease; Rad1p Get druggable targets OG5_127977 All targets in OG5_127977
Neospora caninum DNA repair protein rad10 domain-containing protein, putative Get druggable targets OG5_128697 All targets in OG5_128697
Trichomonas vaginalis excision repair cross-complementing 1 ercc1, putative Get druggable targets OG5_128697 All targets in OG5_128697
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni DNA repair endonuclease xp-f / mei-9 / rad1 Get druggable targets OG5_127977 All targets in OG5_127977
Toxoplasma gondii DNA repair protein rad10 subfamily protein Get druggable targets OG5_128697 All targets in OG5_128697
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Candida albicans UV endonuclease Get druggable targets OG5_127977 All targets in OG5_127977
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii ERCC4 domain-containing protein Get druggable targets OG5_127977 All targets in OG5_127977
Entamoeba histolytica DNA excision repair protein, putative Get druggable targets OG5_128697 All targets in OG5_128697
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Helix-hairpin-helix motif family protein Get druggable targets OG5_128697 All targets in OG5_128697
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum RAD1, NH2 terminal ERCC4-like helicase domain Get druggable targets OG5_127977 All targets in OG5_127977
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi ERCC1 nucleotide excision repair protein, putative Get druggable targets OG5_128697 All targets in OG5_128697
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium parvum ERCC4/XP-G-type excision repair nuclease Get druggable targets OG5_127977 All targets in OG5_127977
Plasmodium falciparum ERCC1 nucleotide excision repair protein, putative Get druggable targets OG5_128697 All targets in OG5_128697
Theileria parva hypothetical protein Get druggable targets OG5_128697 All targets in OG5_128697
Trichomonas vaginalis nuclease Rad1 Get druggable targets OG5_127977 All targets in OG5_127977
Echinococcus granulosus DNA excision repair protein ERCC 1 Get druggable targets OG5_128697 All targets in OG5_128697
Candida albicans UV endonuclease Get druggable targets OG5_127977 All targets in OG5_127977
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum DNA repair endonuclease, putative Get druggable targets OG5_127977 All targets in OG5_127977
Entamoeba histolytica DNA repair endonuclease, putative Get druggable targets OG5_127977 All targets in OG5_127977
Neospora caninum Protein C47D12.8, partially confirmed by transcript evidence, related Get druggable targets OG5_127977 All targets in OG5_127977
Brugia malayi ERCC4 domain containing protein Get druggable targets OG5_127977 All targets in OG5_127977
Babesia bovis hypothetical protein Get druggable targets OG5_128697 All targets in OG5_128697
Candida albicans similar to ERCC1, known complex with ERCC4 protein Get druggable targets OG5_128697 All targets in OG5_128697
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis DNA repair endonuclease, putative Get druggable targets OG5_127977 All targets in OG5_127977
Candida albicans UV endonuclease Get druggable targets OG5_127977 All targets in OG5_127977
Echinococcus multilocularis DNA excision repair protein ERCC 1 Get druggable targets OG5_128697 All targets in OG5_128697
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K01175 excision repair cross-complementing rodent repair deficiency, complementation group 4 [EC:3.1.-.-], putative Get druggable targets OG5_127977 All targets in OG5_127977
Echinococcus granulosus dna repair endonuclease xpf Get druggable targets OG5_127977 All targets in OG5_127977
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0089 0.0637 0.0637
Echinococcus multilocularis Polycystic kidney disease protein 0.0119 0.1093 0.1093
Schistosoma mansoni glutamate receptor kainate 0.0059 0.0186 0.0186
Schistosoma mansoni rab6-interacting 0.0119 0.1093 0.1093
Schistosoma mansoni glutamate receptor NMDA 0.0444 0.5971 0.5971
Echinococcus multilocularis DNA excision repair protein ERCC 1 0.0065 0.0283 0.0283
Echinococcus multilocularis lipoxygenase domain containing protein 0.0119 0.1093 0.1093
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0059 0.0186 0.0186
Schistosoma mansoni glutamate receptor kainate 0.0059 0.0186 0.0186
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0089 0.0637 0.0637
Echinococcus multilocularis glutamate receptor 2 0.0059 0.0186 0.0186
Echinococcus multilocularis glutamate receptor 2 0.0089 0.0637 0.0637
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.015 0.1562 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0089 0.0637 0.0637
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0059 0.0186 0.0186
Brugia malayi Glutamate receptor 1 precursor 0.0059 0.0186 0.1699
Schistosoma mansoni loxhd1 0.0119 0.1093 0.1093
Echinococcus granulosus DNA excision repair protein ERCC 1 0.0065 0.0283 0.0283
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.015 0.1562 0.5
Plasmodium vivax ERCC1 nucleotide excision repair protein, putative 0.0065 0.0283 0.2589
Onchocerca volvulus 0.0119 0.1093 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.0119 0.1093 1
Plasmodium falciparum LCCL domain-containing protein 0.0119 0.1093 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0122 0.1137 0.1137
Echinococcus granulosus nmda type glutamate receptor 0.0385 0.509 0.509
Echinococcus granulosus nmda type glutamate receptor 0.0564 0.7777 0.7777
Schistosoma mansoni hypothetical protein 0.0392 0.5185 0.5185
Echinococcus multilocularis nmda type glutamate receptor 0.0564 0.7777 0.7777
Schistosoma mansoni lipoxygenase 0.0498 0.6782 0.6782
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0059 0.0186 0.0186
Schistosoma mansoni lipoxygenase 0.0713 1 1
Toxoplasma gondii DNA repair protein rad10 subfamily protein 0.0065 0.0283 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0713 1 1
Trypanosoma brucei RNA helicase, putative 0.0392 0.5185 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0119 0.1093 0.1093
Chlamydia trachomatis glutamine binding protein 0.015 0.1562 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0122 0.1137 0.1137
Echinococcus granulosus lipoxygenase domain containing protein 0.0119 0.1093 0.1093
Entamoeba histolytica DNA excision repair protein, putative 0.0065 0.0283 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0089 0.0637 0.0637
Schistosoma mansoni excision repair cross-complementing 1 ercc1 0.0065 0.0283 0.0283
Trichomonas vaginalis excision repair cross-complementing 1 ercc1, putative 0.0065 0.0283 1
Schistosoma mansoni hypothetical protein 0.0119 0.1093 0.1093
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0059 0.0186 0.0186
Schistosoma mansoni glutamate receptor AMPA 0.0059 0.0186 0.0186
Loa Loa (eye worm) doublecortin family protein 0.0119 0.1093 1
Schistosoma mansoni rab6-interacting 0.0119 0.1093 0.1093
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.015 0.1562 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0089 0.0637 0.0637
Schistosoma mansoni polycystin 1-related 0.0119 0.1093 0.1093
Echinococcus granulosus glutamate receptor subunit protein glur 0.0059 0.0186 0.0186
Onchocerca volvulus 0.0119 0.1093 0.5
Loa Loa (eye worm) glutamate receptor 1 0.0059 0.0186 0.1699
Echinococcus multilocularis nmda type glutamate receptor 0.0385 0.509 0.509
Loa Loa (eye worm) helix-hairpin-helix domain-containing protein family protein 0.0065 0.0283 0.2589
Echinococcus multilocularis lipoxygenase domain containing protein 0.0119 0.1093 0.1093
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.015 0.1562 0.5
Echinococcus granulosus RUN 0.0119 0.1093 0.1093
Echinococcus granulosus glutamate receptor NMDA 0.0355 0.4639 0.4639
Echinococcus granulosus glutamate receptor 2 0.0089 0.0637 0.0637
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.015 0.1562 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0089 0.0637 0.0637
Brugia malayi Doublecortin family protein 0.0119 0.1093 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0089 0.0637 0.0637
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0209 0.2443 0.2443
Echinococcus granulosus Polycystic kidney disease protein 0.0119 0.1093 0.1093
Brugia malayi hypothetical protein 0.0119 0.1093 1
Schistosoma mansoni hypothetical protein 0.0059 0.0186 0.0186
Echinococcus multilocularis NMDA receptor 0.0059 0.0186 0.0186
Schistosoma mansoni glutamate receptor AMPA 0.0059 0.0186 0.0186
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0059 0.0186 0.0186
Schistosoma mansoni ATP-binding cassette transporter 0.0059 0.0186 0.0186
Schistosoma mansoni glutamate receptor kainate 0.0059 0.0186 0.0186
Brugia malayi hypothetical protein 0.0119 0.1093 1
Loa Loa (eye worm) glutamate receptor 2 0.0059 0.0186 0.1699
Echinococcus multilocularis glutamate receptor NMDA 0.0355 0.4639 0.4639
Loa Loa (eye worm) hypothetical protein 0.0119 0.1093 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0059 0.0186 0.0186
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0122 0.1137 0.1137
Echinococcus multilocularis RUN 0.0119 0.1093 0.1093
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0089 0.0637 0.0637
Brugia malayi Glutamate receptor 2 precursor 0.0059 0.0186 0.1699
Loa Loa (eye worm) hypothetical protein 0.0119 0.1093 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Inhibitory activity against human DNA polymerase alpha ChEMBL. 17107799
Activity (binding) 0 Inhibitory activity against human DNA polymerase beta ChEMBL. 17107799
Activity (binding) 0 Inhibitory activity against human DNA polymerase gamma ChEMBL. 17107799
Activity (binding) 0 Inhibition of HIV reverse transcriptase ChEMBL. 17107799
AUC (ADMET) = 1.3 uM.hr.Kg/mg Normalized AUC in Sprague-Dawley rat at 2 mg/mL, po or 6 mg/mL, iv ChEMBL. 17154493
CIC95 (functional) 0 Antiviral activity against HIV1 3b in human MT4 cells assessed as inhibition of viral spread in presence of 50% normal human serum ChEMBL. 18362069
CIC95 (functional) > 10 uM Inhibition of HIV replication in MT4 cells in presence of 10% fetal bovine serum by spread assay ChEMBL. 17154493
CIC95 (functional) > 10 uM Inhibition of HIV replication in MT4 cells in presence of 50% normal human serum by spread assay ChEMBL. 17154493
CIC95 (functional) > 10 uM Antiviral activity against HIV13b in MT4 cells assessed as decrease in HIV1 p24 core antigen in presence of fetal bovine serum ChEMBL. 17824681
CIC95 (functional) > 10 uM Antiviral activity against HIV1 3b in human MT4 cells assessed as inhibition of viral spread in presence of 10% heat-inactivated fetal bovine serum ChEMBL. 18362069
CL (ADMET) = 11 ml/min.kg Plasma clearance in Sprague-Dawley rat at 2 mg/mL, po or 6 mg/mL, iv ChEMBL. 17154493
CL (ADMET) = 11 ml/min.kg Plasma clearance in rat ChEMBL. 17107799
Cp (ADMET) = 11 ml/min.kg Plasma clearance in rat at 2.4 mg/kg, iv and 2.4 mg/kg, po ChEMBL. 17428043
F (ADMET) = 29 % Oral bioavailability in Sprague-Dawley rat at 2 mg/mL, po or 6 mg/mL, iv ChEMBL. 17154493
F (ADMET) = 29 % Oral bioavailability in rat at 2.4 mg/kg, iv and 2.4 mg/kg, po ChEMBL. 17428043
F (ADMET) = 39 % Oral bioavailability in rat ChEMBL. 17107799
IC50 (binding) = 8 Inhibition of HIV1 integrase strand transfer activity ChEMBL. 19327872
IC50 (binding) = 10 nM Inhibition of HIV integrase activity by HIV strand transfer assay ChEMBL. 17824681
IC50 (binding) = 10 nM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 17107799
IC50 (binding) = 10 nM Inhibition of HIV integrase activity by HIV strand transfer assay ChEMBL. 17824681
IC50 (binding) = 10 nM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 17107799
IC50 (binding) = 0.01 uM Inhibition of HIV integrase by strand transfer assay ChEMBL. 17154493
IC50 (binding) = 0.01 uM Inhibition of HIV1 integrase strand transfer activity ChEMBL. 17428043
IC50 (binding) = 0.01 uM Inhibition of HIV integrase by strand transfer assay ChEMBL. 17154493
IC50 (binding) = 2.1 uM Inhibition of FEN1 (unknown origin) ChEMBL. 26321360
IC50 (binding) = 4.2 uM Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay ChEMBL. 26321360
IC50 (binding) > 100 uM Inhibition of DNAse1 (unknown origin) ChEMBL. 26321360
Log D 0 Partition coefficient, log P of the compound ChEMBL. 17428043
PPB (ADMET) 0 Protein binding in human plasma ChEMBL. 17428043
T1/2 (ADMET) = 1.3 hr Plasma half life in Sprague-Dawley rat at 2 mg/mL, po or 6 mg/mL, iv ChEMBL. 17154493
t1/2 (ADMET) = 1.3 hr Half life in rat at 2.4 mg/kg, iv ChEMBL. 17428043

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

6 literature references were collected for this gene.

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